1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol

C12H15BrO3S — CID 117199741

IUPAC1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol
SMILESCC(C)(O)CC1CS(=O)(=O)c2cccc(Br)c21
InChIInChI=1S/C12H15BrO3S/c1-12(2,14)6-8-7-17(15,16)10-5-3-4-9(13)11(8)10/h3-5,8,14H,6-7H2,1-2H3
InChIKeyGLRPEBUSIPZBEH-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.48
Rot. Bonds2

About 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol

1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol (PubChem CID 117199741) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol
PubChem CID117199741
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol
SMILESCC(C)(O)CC1CS(=O)(=O)c2cccc(Br)c21
InChIInChI=1S/C12H15BrO3S/c1-12(2,14)6-8-7-17(15,16)10-5-3-4-9(13)11(8)10/h3-5,8,14H,6-7H2,1-2H3
InChIKeyGLRPEBUSIPZBEH-UHFFFAOYSA-N
XLogP2.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol (CID 117199741) is 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol is CC(C)(O)CC1CS(=O)(=O)c2cccc(Br)c21.
What is the InChIKey of 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol?
The InChIKey is GLRPEBUSIPZBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-12(2,14)6-8-7-17(15,16)10-5-3-4-9(13)11(8)10/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol?
1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol has a molecular weight of 319.22 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 117199741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).